(2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea

• ChemBase编号: 732853
• 分子式: C18H29N7O2
• 平均质量: 375.46856
• 单一同位素质量: 375.2382732
• SMILES: n1(c(nnc1C1CCN(C(=O)CNC(=O)N)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: NC(=O)NCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N7O2/c19-18(27)20-11-16(26)24-9-5-13(6-10-24)17-22-21-15(25(17)14-3-4-14)12-23-7-1-2-8-23/h13-14H,1-12H2,(H3,19,20,27)
• InChIKey: YACVLCOYDRHLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea
• IUPAC传统名: 2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethylurea
• 别名: N-(2-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethyl)urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.377134
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.1555908
• LogD (pH = 7.4): -1.7586386
• Log P: -1.5983185
• 摩尔折射率: 102.666 cm^3
• 极化性: 38.598602 Å^3
• 极化表面积: 109.38 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: 5
• 质子供体: 2
• Log P: -1.0
• LOG S: -2.39
• 极化表面积: 109.38 Å^2
• 可自由旋转的化学键: 6