3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide

• ChemBase编号: 728244
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(n[nH]c2c1CCCC2)CN(C(=O)Nc1cc(C(=O)NCC(C)C)ccc1)C
• Canonical SMILES: CC(CNC(=O)c1cccc(c1)NC(=O)N(Cc1n[nH]c2c1CCCC2)C)C
• InChI: InChI=1S/C21H29N5O2/c1-14(2)12-22-20(27)15-7-6-8-16(11-15)23-21(28)26(3)13-19-17-9-4-5-10-18(17)24-25-19/h6-8,11,14H,4-5,9-10,12-13H2,1-3H3,(H,22,27)(H,23,28)(H,24,25)
• InChIKey: WZZRUFGHUBRJIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide
• IUPAC传统名: 3-{[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)carbamoyl]amino}-N-(2-methylpropyl)benzamide
• 别名: N-isobutyl-3-({[methyl(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amino]carbonyl}amino)benzamide

理论计算性质

JChem

• Acid pKa: 13.037943
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.969747
• LogD (pH = 7.4): 2.9698567
• Log P: 2.9698591
• 摩尔折射率: 112.4019 cm^3
• 极化性: 41.270153 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.49
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 6