{1-[2-(3-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol

• ChemBase编号: 737871
• 分子式: C19H29N5O
• 平均质量: 343.46646
• 单一同位素质量: 343.23721057
• SMILES: c1(c(nn(c1)CCN1CC(CC1)CO)C)CN1Cc2n(ccc2)CC1
• Canonical SMILES: OCC1CCN(C1)CCn1nc(c(c1)CN1CCn2c(C1)ccc2)C
• InChI: InChI=1S/C19H29N5O/c1-16-18(12-22-7-9-23-5-2-3-19(23)14-22)13-24(20-16)10-8-21-6-4-17(11-21)15-25/h2-3,5,13,17,25H,4,6-12,14-15H2,1H3
• InChIKey: GITPDUHCODNHKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(3-methyl-4-{1H,2H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}-1H-pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol
• IUPAC传统名: {1-[2-(3-methyl-4-{1H,3H,4H-pyrrolo[1,2-a]pyrazin-2-ylmethyl}pyrazol-1-yl)ethyl]pyrrolidin-3-yl}methanol
• 别名: (1-{2-[4-(3,4-dihydropyrrolo[1,2-a]pyrazin-2(1H)-ylmethyl)-3-methyl-1H-pyrazol-1-yl]ethyl}pyrrolidin-3-yl)methanol

理论计算性质

JChem

• Acid pKa: 15.429269
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.0590634
• LogD (pH = 7.4): -0.8986851
• Log P: 0.6446752
• 摩尔折射率: 112.1338 cm^3
• 极化性: 38.502815 Å^3
• 极化表面积: 49.46 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.09
• 极化表面积: 49.46 Å^2
• 可自由旋转的化学键: 6