1-(cyclohexylmethyl)-N-methyl-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 736418
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: c1(c2c(n(n1)CC1CCCCC1)CCC(C2)NC(C)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1nn(c2c1CC(CC2)NC(C)C)CC1CCCCC1
• InChI: InChI=1S/C19H32N4O/c1-13(2)21-15-9-10-17-16(11-15)18(19(24)20-3)22-23(17)12-14-7-5-4-6-8-14/h13-15,21H,4-12H2,1-3H3,(H,20,24)
• InChIKey: XQWVKBNSTNQPLC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-methyl-5-[(propan-2-yl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-5-(isopropylamino)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-5-(isopropylamino)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.186468
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.30285007
• LogD (pH = 7.4): 0.54436946
• Log P: 2.9042668
• 摩尔折射率: 109.0922 cm^3
• 极化性: 37.431465 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.04
• LOG S: -4.5
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4