N,N-dimethyl-2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carboxamide

• ChemBase编号: 328999
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(C(=O)N(C)C)c(c2cc(c3nn(cc3)CCN3CCCC3)ccc2)nccc1
• Canonical SMILES: O=C(c1cccnc1c1cccc(c1)c1ccn(n1)CCN1CCCC1)N(C)C
• InChI: InChI=1S/C23H27N5O/c1-26(2)23(29)20-9-6-11-24-22(20)19-8-5-7-18(17-19)21-10-14-28(25-21)16-15-27-12-3-4-13-27/h5-11,14,17H,3-4,12-13,15-16H2,1-2H3
• InChIKey: FLVUCHFJXPMWBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]-1H-pyrazol-3-yl}phenyl)pyridine-3-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(3-{1-[2-(pyrrolidin-1-yl)ethyl]pyrazol-3-yl}phenyl)pyridine-3-carboxamide
• 别名: N,N-dimethyl-2-(3-{1-[2-(1-pyrrolidinyl)ethyl]-1H-pyrazol-3-yl}phenyl)nicotinamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.3751381
• LogD (pH = 7.4): 1.0172861
• Log P: 2.9720192
• 摩尔折射率: 126.7648 cm^3
• 极化性: 46.486004 Å^3
• 极化表面积: 54.26 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: 4
• 质子供体: 0
• Log P: 2.53
• LOG S: -4.2
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6