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

• ChemBase编号: 694996
• 分子式: C21H30ClN5OS
• 平均质量: 436.0138
• 单一同位素质量: 435.18595929
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCc1sc(cc1)Cl)C(=O)NCCN1CCCCC1
• Canonical SMILES: Clc1ccc(s1)CNC1CCc2c(C1)c(nn2C)C(=O)NCCN1CCCCC1
• InChI: InChI=1S/C21H30ClN5OS/c1-26-18-7-5-15(24-14-16-6-8-19(22)29-16)13-17(18)20(25-26)21(28)23-9-12-27-10-3-2-4-11-27/h6,8,15,24H,2-5,7,9-14H2,1H3,(H,23,28)
• InChIKey: GWCCGQDXBBMDPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.278598
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.1316652
• LogD (pH = 7.4): 1.2218457
• Log P: 3.2930062
• 摩尔折射率: 129.8081 cm^3
• 极化性: 45.47215 Å^3
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.06
• LOG S: -5.12
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 7