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

• ChemBase编号: 334104
• 分子式: C18H20N4O3
• 平均质量: 340.3764
• 单一同位素质量: 340.15354052
• SMILES: c1(n[nH]c(c1)Cn1ccc2c1cccc2)C(=O)NCC1OCCOC1
• Canonical SMILES: O=C(c1n[nH]c(c1)Cn1ccc2c1cccc2)NCC1COCCO1
• InChI: InChI=1S/C18H20N4O3/c23-18(19-10-15-12-24-7-8-25-15)16-9-14(20-21-16)11-22-6-5-13-3-1-2-4-17(13)22/h1-6,9,15H,7-8,10-12H2,(H,19,23)(H,20,21)
• InChIKey: NGVVAEOZUVGXMI-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)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-(1,4-dioxan-2-ylmethyl)-5-(indol-1-ylmethyl)-1H-pyrazole-3-carboxamide
• 别名: N-(1,4-dioxan-2-ylmethyl)-5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.687654
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4985216
• LogD (pH = 7.4): 1.4775113
• Log P: 1.4987999
• 摩尔折射率: 93.61 cm^3
• 极化性: 36.39892 Å^3
• 极化表面积: 81.17 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: 2
• Log P: 1.77
• LOG S: -4.48
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 5