N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine

• ChemBase编号: 857004
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: n1(ncc(c1)CN(c1cc(C(=O)N2CCCC2)ccn1)C)c1ccccc1
• Canonical SMILES: CN(c1nccc(c1)C(=O)N1CCCC1)Cc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H23N5O/c1-24(15-17-14-23-26(16-17)19-7-3-2-4-8-19)20-13-18(9-10-22-20)21(27)25-11-5-6-12-25/h2-4,7-10,13-14,16H,5-6,11-12,15H2,1H3
• InChIKey: HGSNVJFQIRRKHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• IUPAC传统名: N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-4-(pyrrolidine-1-carbonyl)pyridin-2-amine
• 别名: N-methyl-N-[(1-phenyl-1H-pyrazol-4-yl)methyl]-4-(1-pyrrolidinylcarbonyl)-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9176342
• LogD (pH = 7.4): 2.9714224
• Log P: 2.9721563
• 摩尔折射率: 108.0303 cm^3
• 极化性: 40.39178 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -3.71
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 5