N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 774933
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)N(CC1OCCOC1)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2)CC1COCCO1
• InChI: InChI=1S/C19H22N4O3/c1-22(12-16-13-25-8-9-26-16)19(24)17-10-15(20-21-17)11-23-7-6-14-4-2-3-5-18(14)23/h2-7,10,16H,8-9,11-13H2,1H3,(H,20,21)
• InChIKey: GESWUCIYKGLFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-(indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.580615
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7224375
• LogD (pH = 7.4): 1.7196901
• Log P: 1.722476
• 摩尔折射率: 98.5067 cm^3
• 极化性: 38.23864 Å^3
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.54
• 极化表面积: 72.38 Å^2
• 可自由旋转的化学键: 5