N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]azepane-1-carboxamide

• ChemBase编号: 712475
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C(=O)(N1CC(NC(=O)CCc2n[nH]c3c2CCCC3)CCCC1)N(C)C
• Canonical SMILES: O=C(NC1CCCCN(C1)C(=O)N(C)C)CCc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C19H31N5O2/c1-23(2)19(26)24-12-6-5-7-14(13-24)20-18(25)11-10-17-15-8-3-4-9-16(15)21-22-17/h14H,3-13H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: ZUMYLTQAMLOBSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]azepane-1-carboxamide
• IUPAC传统名: N,N-dimethyl-3-[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamido]azepane-1-carboxamide
• 别名: N,N-dimethyl-3-{[3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanoyl]amino}azepane-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.249166
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1360283
• LogD (pH = 7.4): 1.1362202
• Log P: 1.1362227
• 摩尔折射率: 102.0354 cm^3
• 极化性: 38.560665 Å^3
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.76
• LOG S: -3.34
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 4