5-[(3-ethoxypropyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 423017
• 分子式: C19H34N4O2
• 平均质量: 350.49886
• 单一同位素质量: 350.26817635
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCCCOCC)C(=O)N(C)C
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2CC(C)C)C(=O)N(C)C
• InChI: InChI=1S/C19H34N4O2/c1-6-25-11-7-10-20-15-8-9-17-16(12-15)18(19(24)22(4)5)21-23(17)13-14(2)3/h14-15,20H,6-13H2,1-5H3
• InChIKey: KTSUSOFIXGVSQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-ethoxypropyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(3-ethoxypropyl)amino]-N,N-dimethyl-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-ethoxypropyl)amino]-1-isobutyl-N,N-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.342654
• LogD (pH = 7.4): -0.40406594
• Log P: 1.8543719
• 摩尔折射率: 113.4782 cm^3
• 极化性: 38.85659 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -3.77
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6