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

• ChemBase编号: 778969
• 分子式: C18H29N5O2
• 平均质量: 347.45516
• 单一同位素质量: 347.23212519
• SMILES: n1(c(nnc1C1CCN(C(=O)CCO)CC1)CN1CCCC1)C1CC1
• Canonical SMILES: OCCC(=O)N1CCC(CC1)c1nnc(n1C1CC1)CN1CCCC1
• InChI: InChI=1S/C18H29N5O2/c24-12-7-17(25)22-10-5-14(6-11-22)18-20-19-16(23(18)15-3-4-15)13-21-8-1-2-9-21/h14-15,24H,1-13H2
• InChIKey: GWTNGDKNXZLEEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• IUPAC传统名: 1-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-3-hydroxypropan-1-one
• 别名: 3-{4-[4-cyclopropyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-3-oxopropan-1-ol

理论计算性质

JChem

• Acid pKa: 15.771119
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2969973
• LogD (pH = 7.4): -0.9000451
• Log P: -0.739725
• 摩尔折射率: 97.5874 cm^3
• 极化性: 36.83827 Å^3
• 极化表面积: 74.49 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: 1
• Log P: -0.32
• LOG S: -2.77
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 6