3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}benzamide

• ChemBase编号: 649222
• 分子式: C18H23N5O3
• 平均质量: 357.40692
• 单一同位素质量: 357.18008962
• SMILES: n1(ncc(c1)NC(=O)c1cc(CN2C[C@H](CC2)O)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1cccc(c1)CN1CC[C@@H](C1)O
• InChI: InChI=1S/C18H23N5O3/c1-19-17(25)12-23-10-15(8-20-23)21-18(26)14-4-2-3-13(7-14)9-22-6-5-16(24)11-22/h2-4,7-8,10,16,24H,5-6,9,11-12H2,1H3,(H,19,25)(H,21,26)/t16-/m0/s1
• InChIKey: ZJDHQYMRPULVDN-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}benzamide
• IUPAC传统名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: 3-{[(3S)-3-hydroxypyrrolidin-1-yl]methyl}-N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.108773
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.742199
• LogD (pH = 7.4): -0.9999087
• Log P: -0.41279593
• 摩尔折射率: 110.7 cm^3
• 极化性: 37.12746 Å^3
• 极化表面积: 99.49 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: 5
• 质子供体: 3
• Log P: -1.54
• LOG S: -1.8
• 极化表面积: 99.49 Å^2
• 可自由旋转的化学键: 6