N-methyl-1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 628794
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: c1(nnn(c1)CC1OCCC1)C(=O)N(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCO1)Cc1n[nH]c2c1CCCC2
• InChI: InChI=1S/C17H24N6O2/c1-22(10-15-13-6-2-3-7-14(13)18-19-15)17(24)16-11-23(21-20-16)9-12-5-4-8-25-12/h11-12H,2-10H2,1H3,(H,18,19)
• InChIKey: BQFZUMNPWRRNRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(oxolan-2-ylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(tetrahydro-2-furanylmethyl)-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.421094
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4490266
• LogD (pH = 7.4): 1.4491372
• Log P: 1.4491386
• 摩尔折射率: 105.3644 cm^3
• 极化性: 34.825245 Å^3
• 极化表面积: 88.93 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: 6
• 质子供体: 1
• Log P: 0.19
• LOG S: -4.03
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5