N-(5-hydroxypentyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 693328
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1(c(nc2c1cccc2)C)Cc1cc(n[nH]1)C(=O)NCCCCCO
• Canonical SMILES: OCCCCCNC(=O)c1n[nH]c(c1)Cn1c(C)nc2c1cccc2
• InChI: InChI=1S/C18H23N5O2/c1-13-20-15-7-3-4-8-17(15)23(13)12-14-11-16(22-21-14)18(25)19-9-5-2-6-10-24/h3-4,7-8,11,24H,2,5-6,9-10,12H2,1H3,(H,19,25)(H,21,22)
• InChIKey: XIMPCLDZHGDTSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-hydroxypentyl)-5-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(5-hydroxypentyl)-5-[(2-methyl-1,3-benzodiazol-1-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: N-(5-hydroxypentyl)-5-[(2-methyl-1H-benzimidazol-1-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.623713
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.69365627
• LogD (pH = 7.4): 1.3018658
• Log P: 1.3468587
• 摩尔折射率: 96.4898 cm^3
• 极化性: 37.23563 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.1
• LOG S: -3.08
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 8