5-(cycloheptylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 701240
• 分子式: C20H32N4O
• 平均质量: 344.49428
• 单一同位素质量: 344.25761166
• SMILES: c1(c2c(n(n1)CC=C)CCC(C2)NC1CCCCCC1)C(=O)N(C)C
• Canonical SMILES: C=CCn1nc(c2c1CCC(C2)NC1CCCCCC1)C(=O)N(C)C
• InChI: InChI=1S/C20H32N4O/c1-4-13-24-18-12-11-16(21-15-9-7-5-6-8-10-15)14-17(18)19(22-24)20(25)23(2)3/h4,15-16,21H,1,5-14H2,2-3H3
• InChIKey: ZQXUUNVSAGDTIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cycloheptylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cycloheptylamino)-N,N-dimethyl-1-(prop-2-en-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 1-allyl-5-(cycloheptylamino)-N,N-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): -0.010970138
• LogD (pH = 7.4): 0.5662714
• Log P: 3.2153656
• 摩尔折射率: 113.8544 cm^3
• 极化性: 39.111828 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.01
• LOG S: -4.53
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5