N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}propanamide

• ChemBase编号: 365966
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: n1(nc(cc1C)C)CC1(CC1)CNC(=O)CCc1nc2n(c1)cccc2
• Canonical SMILES: O=C(NCC1(CC1)Cn1nc(cc1C)C)CCc1nc2n(c1)cccc2
• InChI: InChI=1S/C20H25N5O/c1-15-11-16(2)25(23-15)14-20(8-9-20)13-21-19(26)7-6-17-12-24-10-4-3-5-18(24)22-17/h3-5,10-12H,6-9,13-14H2,1-2H3,(H,21,26)
• InChIKey: ACWMYCHFJJRCAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• IUPAC传统名: N-({1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl}methyl)-3-{imidazo[1,2-a]pyridin-2-yl}propanamide
• 别名: N-({1-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]cyclopropyl}methyl)-3-imidazo[1,2-a]pyridin-2-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.582388
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5185354
• LogD (pH = 7.4): 1.233527
• Log P: 1.2609372
• 摩尔折射率: 112.6962 cm^3
• 极化性: 38.422684 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.74
• LOG S: -3.25
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 7