1-methyl-5-[(pyridin-3-ylmethyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 864085
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1cnccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(c1nn(c2c1CC(CC2)NCc1cccnc1)C)NCc1cccs1
• InChI: InChI=1S/C20H23N5OS/c1-25-18-7-6-15(22-12-14-4-2-8-21-11-14)10-17(18)19(24-25)20(26)23-13-16-5-3-9-27-16/h2-5,8-9,11,15,22H,6-7,10,12-13H2,1H3,(H,23,26)
• InChIKey: IHWDYMYVUXMZGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[(pyridin-3-ylmethyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-methyl-5-[(pyridin-3-ylmethyl)amino]-N-(thiophen-2-ylmethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-methyl-5-[(3-pyridinylmethyl)amino]-N-(2-thienylmethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.126077
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9022072
• LogD (pH = 7.4): 0.5322054
• Log P: 2.1607556
• 摩尔折射率: 118.138 cm^3
• 极化性: 40.37494 Å^3
• 极化表面积: 71.84 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: 5
• 质子供体: 2
• Log P: 2.16
• LOG S: -4.87
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 6