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

• ChemBase编号: 462052
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCC(C)C)C(=O)N(Cc1occc1)C
• Canonical SMILES: CC(CCNC1CCc2c(C1)c(nn2C)C(=O)N(Cc1ccco1)C)C
• InChI: InChI=1S/C20H30N4O2/c1-14(2)9-10-21-15-7-8-18-17(12-15)19(22-24(18)4)20(25)23(3)13-16-6-5-11-26-16/h5-6,11,14-15,21H,7-10,12-13H2,1-4H3
• InChIKey: XRTVLNIVROYOFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(3-methylbutyl)amino]-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: N-(2-furylmethyl)-N,1-dimethyl-5-[(3-methylbutyl)amino]-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): -0.5790926
• LogD (pH = 7.4): 0.17804244
• Log P: 2.6359143
• 摩尔折射率: 114.5022 cm^3
• 极化性: 39.097424 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.0
• LOG S: -4.12
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6