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

• ChemBase编号: 844453
• 分子式: C21H30N4OS
• 平均质量: 386.5541
• 单一同位素质量: 386.2140326
• SMILES: c12c(nn(c1CCC(C2)N(CC1CC1)CCC)C)C(=O)NCc1sccc1
• Canonical SMILES: CCCN(C1CCc2c(C1)c(nn2C)C(=O)NCc1cccs1)CC1CC1
• InChI: InChI=1S/C21H30N4OS/c1-3-10-25(14-15-6-7-15)16-8-9-19-18(12-16)20(23-24(19)2)21(26)22-13-17-5-4-11-27-17/h4-5,11,15-16H,3,6-10,12-14H2,1-2H3,(H,22,26)
• InChIKey: FARWLUOPTGZMGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.125949
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2282394
• LogD (pH = 7.4): 1.0531096
• Log P: 3.6969106
• 摩尔折射率: 122.1916 cm^3
• 极化性: 41.99751 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.19
• LOG S: -5.31
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6