N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide

• ChemBase编号: 722190
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(ncc(c1)NC(=O)c1cc(CN2CC=CCC2)ccc1)CC(=O)NC
• Canonical SMILES: CNC(=O)Cn1ncc(c1)NC(=O)c1cccc(c1)CN1CCC=CC1
• InChI: InChI=1S/C19H23N5O2/c1-20-18(25)14-24-13-17(11-21-24)22-19(26)16-7-5-6-15(10-16)12-23-8-3-2-4-9-23/h2-3,5-7,10-11,13H,4,8-9,12,14H2,1H3,(H,20,25)(H,22,26)
• InChIKey: XZBIKKMYKRBJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(methylcarbamoyl)methyl]-1H-pyrazol-4-yl}-3-(1,2,3,6-tetrahydropyridin-1-ylmethyl)benzamide
• IUPAC传统名: 3-(3,6-dihydro-2H-pyridin-1-ylmethyl)-N-{1-[(methylcarbamoyl)methyl]pyrazol-4-yl}benzamide
• 别名: 3-(3,6-dihydropyridin-1(2H)-ylmethyl)-N-{1-[2-(methylamino)-2-oxoethyl]-1H-pyrazol-4-yl}benzamide

理论计算性质

JChem

• Acid pKa: 14.196435
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1900408
• LogD (pH = 7.4): 0.5099061
• Log P: 0.97345614
• 摩尔折射率: 114.9457 cm^3
• 极化性: 38.08205 Å^3
• 极化表面积: 79.26 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: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -3.27
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 6