5-[(3-ethoxypropyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 795664
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCCOCC)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCOCCCNC1CCc2c(C1)c(nn2CC)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H32N4O3/c1-4-25-19-8-7-17(22-10-6-11-27-5-2)13-18(19)20(23-25)21(26)24(3)14-16-9-12-28-15-16/h9,12,15,17,22H,4-8,10-11,13-14H2,1-3H3
• InChIKey: XTRZOTPNHRLVBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-ethoxypropyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-[(3-ethoxypropyl)amino]-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-[(3-ethoxypropyl)amino]-1-ethyl-N-(3-furylmethyl)-N-methyl-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): -1.3654467
• LogD (pH = 7.4): -0.42698804
• Log P: 1.8315953
• 摩尔折射率: 121.6086 cm^3
• 极化性: 41.6425 Å^3
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.64
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 7