N-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridin-2-amine

• ChemBase编号: 831382
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: c1(C(=O)N2CCC(Nc3ncccc3)CC2)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N1CCC(CC1)Nc1ccccn1)C
• InChI: InChI=1S/C18H25N5O/c1-3-10-23-13-16(14(2)21-23)18(24)22-11-7-15(8-12-22)20-17-6-4-5-9-19-17/h4-6,9,13,15H,3,7-8,10-12H2,1-2H3,(H,19,20)
• InChIKey: UOAVPMUGENANHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1-propyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]pyridin-2-amine
• IUPAC传统名: N-[1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-4-yl]pyridin-2-amine
• 别名: N-{1-[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]-4-piperidinyl}-2-pyridinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.38034546
• LogD (pH = 7.4): 1.3067694
• Log P: 1.3692446
• 摩尔折射率: 107.5687 cm^3
• 极化性: 35.499454 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 1.45
• LOG S: -2.83
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 5