N-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 553235
• 分子式: C22H25ClN4OS
• 平均质量: 428.9781
• 单一同位素质量: 428.14376012
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H25ClN4OS/c1-26(14-15-6-4-3-5-7-15)22(28)21-18-12-16(8-10-19(18)27(2)25-21)24-13-17-9-11-20(23)29-17/h3-7,9,11,16,24H,8,10,12-14H2,1-2H3
• InChIKey: JOFDTQWCBMQWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-benzyl-5-{[(5-chlorothiophen-2-yl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-benzyl-5-{[(5-chloro-2-thienyl)methyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4334142
• LogD (pH = 7.4): 3.0209658
• Log P: 4.3721447
• 摩尔折射率: 129.1563 cm^3
• 极化性: 45.04015 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.85
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6