N,N,1-trimethyl-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide

• ChemBase编号: 577886
• 分子式: C19H27N5O2
• 平均质量: 357.44998
• 单一同位素质量: 357.21647513
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1Cc2n(c(cc2CC1)C(=O)N(C)C)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N1CCc2c(C1)n(C)c(c2)C(=O)N(C)C
• InChI: InChI=1S/C19H27N5O2/c1-6-7-14-11-16(23(5)20-14)19(26)24-9-8-13-10-15(18(25)21(2)3)22(4)17(13)12-24/h10-11H,6-9,12H2,1-5H3
• InChIKey: DYWVAQFGRBMOQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N,1-trimethyl-6-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• IUPAC传统名: N,N,1-trimethyl-6-(2-methyl-5-propylpyrazole-3-carbonyl)-4H,5H,7H-pyrrolo[2,3-c]pyridine-2-carboxamide
• 别名: N,N,1-trimethyl-6-[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrrolo[2,3-c]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.101402
• LogD (pH = 7.4): 1.1014894
• Log P: 1.1014906
• 摩尔折射率: 113.7346 cm^3
• 极化性: 37.581062 Å^3
• 极化表面积: 63.37 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: 0
• Log P: -1.57
• LOG S: -1.78
• 极化表面积: 63.37 Å^2
• 可自由旋转的化学键: 4