5-(cyclopentylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 372522
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NC1CCCC1)C(=O)N(Cc1cocc1)C
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NC1CCCC1)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C21H30N4O2/c1-3-25-19-9-8-17(22-16-6-4-5-7-16)12-18(19)20(23-25)21(26)24(2)13-15-10-11-27-14-15/h10-11,14,16-17,22H,3-9,12-13H2,1-2H3
• InChIKey: KTCZIUHDQWJNQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(cyclopentylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
• IUPAC传统名: 5-(cyclopentylamino)-1-ethyl-N-(furan-3-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
• 别名: 5-(cyclopentylamino)-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: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.40295127
• LogD (pH = 7.4): 0.2926845
• Log P: 2.816505
• 摩尔折射率: 117.3643 cm^3
• 极化性: 40.21099 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.68
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 5