N-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine

• ChemBase编号: 542040
• 分子式: C20H29N5O
• 平均质量: 355.47716
• 单一同位素质量: 355.23721057
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC(Nc2ncccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC(CC1)Nc1ccccn1)CC(C)C
• InChI: InChI=1S/C20H29N5O/c1-4-25-18(14-17(23-25)13-15(2)3)20(26)24-11-8-16(9-12-24)22-19-7-5-6-10-21-19/h5-7,10,14-16H,4,8-9,11-13H2,1-3H3,(H,21,22)
• InChIKey: CYLYZHMIXDUWFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}pyridin-2-amine
• IUPAC传统名: N-{1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperidin-4-yl}pyridin-2-amine
• 别名: N-{1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-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): 1.2100025
• LogD (pH = 7.4): 2.1363723
• Log P: 2.1988468
• 摩尔折射率: 116.6987 cm^3
• 极化性: 39.18013 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.25
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6