5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 727274
• 分子式: C23H25ClN4O2S
• 平均质量: 456.9882
• 单一同位素质量: 456.13867474
• SMILES: c12c(nn(c1CCC(N1Cc3c(OCC1)ccc(c3)Cl)C2)C)C(=O)NCc1sccc1
• Canonical SMILES: Clc1ccc2c(c1)CN(CCO2)C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1
• InChI: InChI=1S/C23H25ClN4O2S/c1-27-20-6-5-17(28-8-9-30-21-7-4-16(24)11-15(21)14-28)12-19(20)22(26-27)23(29)25-13-18-3-2-10-31-18/h2-4,7,10-11,17H,5-6,8-9,12-14H2,1H3,(H,25,29)
• InChIKey: OVOZTYSARRFHRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(7-chloro-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(7-chloro-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)-1-methyl-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(7-chloro-2,3-dihydro-1,4-benzoxazepin-4(5H)-yl)-1-methyl-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.125893
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3862503
• LogD (pH = 7.4): 3.843917
• Log P: 4.0363245
• 摩尔折射率: 134.8886 cm^3
• 极化性: 46.79017 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.44
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4